| Literature DB >> 17291748 |
Nicolas Floquet1, Céline Richez, Philippe Durand, Bernard Maigret, Bernard Badet, Marie-Ange Badet-Denisot.
Abstract
Results of an in silico screening of a freely accessible database encompassing 50,000 commercial compounds on bacterial glucosamine-6P synthase (Glms) are described. Each product was docked with the GOLD software in a region of 20A surrounding the sugar binding site and ranked according to its score. Among the 14 best-scored molecules, three molecules exhibited good experimental inhibition properties (IC(50)=70 microM) giving a high hit rate (H.R.: 0.23). Interestingly, these molecules are predicted to interact with a protein region that forms a pocket at the interface between the two enzyme monomers, opening the route to dimerization inhibitors.Entities:
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Year: 2007 PMID： 17291748 DOI： 10.1016/j.bmcl.2007.01.052
Source DB: PubMed Journal: Bioorg Med Chem Lett ISSN： 0960-894X Impact factor: 2.823